11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C14H17N3S — CID 137012068

IUPAC11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1ccsc1-c1cc2n(n1)C1CCCC1CN2
InChIInChI=1S/C14H17N3S/c1-9-5-6-18-14(9)11-7-13-15-8-10-3-2-4-12(10)17(13)16-11/h5-7,10,12,15H,2-4,8H2,1H3
InChIKeyWKZHHCCKJXYKAU-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.69
Rot. Bonds1

About 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 137012068) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID137012068
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1ccsc1-c1cc2n(n1)C1CCCC1CN2
InChIInChI=1S/C14H17N3S/c1-9-5-6-18-14(9)11-7-13-15-8-10-3-2-4-12(10)17(13)16-11/h5-7,10,12,15H,2-4,8H2,1H3
InChIKeyWKZHHCCKJXYKAU-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 137012068) is 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1ccsc1-c1cc2n(n1)C1CCCC1CN2.
What is the InChIKey of 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is WKZHHCCKJXYKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-9-5-6-18-14(9)11-7-13-15-8-10-3-2-4-12(10)17(13)16-11/h5-7,10,12,15H,2-4,8H2,1H3.
What are the key properties of 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 259.38 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 137012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).